On Nov 14, 2007, at 4:03 , ? ? wrote: > Thanks a lot for your advice. I want to simulate equation of states > for cubic CsI.
get the pseudopotentials for Cs and I on pwscf.org and try those first. Once you have obtained a decent equation of state, you can start to experiment with different pseudopotentials, different functionals, different cutoffs/k-points/whatever, better if changing things one at the time P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
